title: An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number.
abstract: The electronic properties and the trends with varying dopant atomic number of III, IV, and V main group elements in MgO have been investigated using density functional theory. It is found that all of the geometry-optimized systems with the dopant atom replacing O in MgO exhibit half-metallic ferromagnetic properties regardless of metal or non-metal doping, and this agrees well with other theoretical computations. However, because of the high formation energy of metal atoms substituting for O atoms, we have calculated metal atom substitution for the Mg atom in MgO. We found that this system has a paramagnetic state and the formation energy is much lower than that of the former case. Finally, we have performed calculations for MgO doped with an F atom which shows a metallic behavior.
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, People's Republic of China.
authors.forename: Guodong
authors.initials: G
authors.lastname: Liu
authors.forename: Shulin
authors.initials: S
authors.lastname: Ji
authors.forename: Liangliang
authors.initials: L
authors.lastname: Yin
authors.forename: Guangtao
authors.initials: G
authors.lastname: Fei
authors.forename: Changhui
authors.initials: C
authors.lastname: Ye